#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000030.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000030 _journal_name_full 'Chemistry of Materials' _journal_year 2000 loop_ _publ_author_name 'C. Bourgogne' 'Y. Le Fur' 'P. Juen' 'P. Masson' 'J.-F. Nicoud' 'R. Masse' ; SIR92 (Altomare, et. al. 1993) ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 _cell_length_a 10.131(3) _cell_length_b 10.131(3) _cell_length_c 25.682(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2635.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'sqarred platelet' _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 586.41 _chemical_formula_analytical ? _chemical_formula_sum 'C28 H28 I O4 P' _[local]_cod_chemical_formula_sum_orig 'C28 H28 O4 P1 I1 ' _chemical_formula_moiety '[(C7H7O)4 P1] I1' _chemical_formula_structural ? _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.5608 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_source 'X-Ray fine focus' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD Camera' _diffrn_measurement_device 'Nonius Kappa-CCD' _diffrn_measurement_method ? _diffrn_standards_number 3 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 15346 _reflns_number_total 2550 _reflns_number_gt 2189 _reflns_threshold_expression I>1.20\s(I) _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_av_sigmaI/netI 0.099 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 19.26 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom I 0.68555(5) -0.37392(5) 0.60402(2) 0.0610(1) 1.000 . Uani d ? P 0.2798(1) 0.0582(2) 0.62621(6) 0.0318(4) 1.000 . Uani d ? O1 0.3844(5) 0.4500(4) 0.4607(2) 0.053(2) 1.000 . Uani d ? O2 0.6981(5) -0.0229(4) 0.7849(2) 0.0484(13) 1.000 . Uani d ? O3 0.1360(5) -0.4490(5) 0.5267(2) 0.059(2) 1.000 . Uani d ? O4 -0.1952(5) 0.2632(5) 0.7337(2) 0.053(1) 1.000 . Uani d ? C1 0.3218(6) 0.1655(5) 0.5738(2) 0.031(2) 1.000 . Uani d ? C2 0.4143(6) 0.2677(6) 0.5814(2) 0.038(2) 1.000 . Uani d ? C3 0.4317(6) 0.3619(7) 0.5419(3) 0.040(2) 1.000 . Uani d ? C4 0.3597(5) 0.3530(6) 0.4961(2) 0.034(2) 1.000 . Uani d ? C5 0.2745(6) 0.2508(7) 0.4881(2) 0.037(2) 1.000 . Uani d ? C6 0.2557(6) 0.1585(6) 0.5271(2) 0.038(2) 1.000 . Uani d ? C7 0.2940(8) 0.4696(8) 0.4197(3) 0.059(2) 1.000 . Uani d ? C11 0.4121(6) 0.0405(6) 0.6730(2) 0.034(2) 1.000 . Uani d ? C12 0.5105(6) -0.0534(6) 0.6666(2) 0.039(2) 1.000 . Uani d ? C13 0.6060(6) -0.0690(6) 0.7036(2) 0.037(2) 1.000 . Uani d ? C14 0.6045(7) 0.0056(7) 0.7489(2) 0.036(2) 1.000 . Uani d ? C15 0.5077(7) 0.1026(7) 0.7550(3) 0.039(2) 1.000 . Uani d ? C16 0.4141(6) 0.1191(7) 0.7170(2) 0.039(2) 1.000 . Uani d ? C17 0.6992(8) 0.0531(7) 0.8314(3) 0.057(2) 1.000 . Uani d ? C21 0.2347(5) -0.0981(5) 0.5987(2) 0.033(2) 1.000 . Uani d ? C22 0.3245(7) -0.1664(6) 0.5664(2) 0.043(2) 1.000 . Uani d ? C23 0.2874(6) -0.2823(6) 0.5432(3) 0.042(2) 1.000 . Uani d ? C24 0.1611(7) -0.3331(6) 0.5513(2) 0.037(2) 1.000 . Uani d ? C25 0.0708(7) -0.2676(7) 0.5819(3) 0.046(2) 1.000 . Uani d ? C26 0.1082(6) -0.1488(6) 0.6062(3) 0.043(2) 1.000 . Uani d ? C27 0.0128(8) -0.5107(7) 0.5372(3) 0.052(2) 1.000 . Uani d ? C31 0.1399(5) 0.1281(7) 0.6590(2) 0.034(2) 1.000 . Uani d ? C32 0.0923(7) 0.0694(7) 0.7050(3) 0.053(2) 1.000 . Uani d ? C33 -0.0199(7) 0.1154(9) 0.7287(3) 0.056(2) 1.000 . Uani d ? C34 -0.0869(6) 0.2239(7) 0.7081(2) 0.038(2) 1.000 . Uani d ? C35 -0.0389(7) 0.2825(6) 0.6627(3) 0.047(2) 1.000 . Uani d ? C36 0.0744(6) 0.2334(6) 0.6392(3) 0.043(2) 1.000 . Uani d ? C37 -0.2844(7) 0.3490(8) 0.7071(3) 0.059(2) 1.000 . Uani d ? H1 0.4636 0.2740 0.6123 0.076 1.000 . Uiso c ? H2 0.4936 0.4308 0.5467 0.076 1.000 . Uiso c ? H3 0.2275 0.2426 0.4562 0.076 1.000 . Uiso c ? H4 0.1966 0.0871 0.5211 0.076 1.000 . Uiso c ? H5 0.2095 0.4894 0.4336 0.076 1.000 . Uiso c ? H6 0.3230 0.5409 0.3985 0.076 1.000 . Uiso c ? H7 0.2888 0.3916 0.3992 0.076 1.000 . Uiso c ? H8 0.5114 -0.1073 0.6361 0.076 1.000 . Uiso c ? H9 0.6749 -0.1324 0.6985 0.076 1.000 . Uiso c ? H10 0.5077 0.1575 0.7850 0.076 1.000 . Uiso c ? H11 0.3485 0.1845 0.7213 0.076 1.000 . Uiso c ? H12 0.7002 -0.0066 0.8604 0.076 1.000 . Uiso c ? H13 0.7766 0.1055 0.8323 0.076 1.000 . Uiso c ? H14 0.6234 0.1061 0.8329 0.076 1.000 . Uiso c ? H15 0.4113 -0.1316 0.5608 0.076 1.000 . Uiso c ? H16 0.3473 -0.3278 0.5214 0.076 1.000 . Uiso c ? H17 -0.0153 -0.3019 0.5871 0.076 1.000 . Uiso c ? H18 0.0475 -0.1030 0.6275 0.076 1.000 . Uiso c ? H19 -0.0017 -0.5144 0.5737 0.076 1.000 . Uiso c ? H20 -0.0564 -0.4584 0.5218 0.076 1.000 . Uiso c ? H21 0.0107 -0.5960 0.5228 0.076 1.000 . Uiso c ? H22 0.1380 -0.0035 0.7197 0.076 1.000 . Uiso c ? H23 -0.0524 0.0736 0.7591 0.076 1.000 . Uiso c ? H24 -0.0830 0.3564 0.6483 0.076 1.000 . Uiso c ? H25 0.1054 0.2736 0.6079 0.076 1.000 . Uiso c ? H26 -0.3342 0.3981 0.7313 0.076 1.000 . Uiso c ? H27 -0.2360 0.4069 0.6851 0.076 1.000 . Uiso c ? H28 -0.3427 0.2972 0.6861 0.076 1.000 . Uiso c ? _cod_database_code 4000030